Schatz J (2002)
Publication Type: Journal article, Original article
Publication year: 2002
Original Authors: Backes A.C., Schatz J., Siehl H.-U.
Publisher: Chemical Society
Pages Range: 484-488
Journal Issue: 3
URI: https://www.scopus.com/record/display.uri?eid=2-s2.0-0036006086&origin=inward
Various possible geometries of host-guest complexes of p-tert-butylcalix[4]arene with guest molecules such as toluene or THF are modeled using fast force field optimisations. Based on minima structures obtained by this approach quantum chemical gauge-independent atomic orbital (GIAO)-DFT NMR calculations [B3LYP/3-21G and B3LYP/6-31G(d)] were performed. By a comparison of the theoretically derived chemical shifts for the guest molecule in the host-guest complex with the chemical shifts calculated for the free guest using the same theoretical approach, calculation of complexation-induced chemical shifts (CISs) is possible. Spatial arrangements for which the theoretically derived complexation-induced shifts are in accordance with data stemming from CP-MAS C NMR spectroscopy also show reasonable agreement with structures obtained by single crystal structure determinations. Thus, it is possible for calix[4]arene complexes using a combination of force field geometry optimisation and GIAO-DFT NMR shift calculations to screen various starting geometries against experimental data yielding good structural models for these complexes in the solid state.
APA:
Schatz, J. (2002). GIAO-DFT calculated and experimentally derived complexation-induced chemical shifts of calix[4]arene-solvent inclusion complexes. Journal of the Chemical Society, Perkin Transactions 2, 3, 484-488.
MLA:
Schatz, Jürgen. "GIAO-DFT calculated and experimentally derived complexation-induced chemical shifts of calix[4]arene-solvent inclusion complexes." Journal of the Chemical Society, Perkin Transactions 2 3 (2002): 484-488.
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